70345685
  -OEChem-04192408182D

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    7.2206   -4.8738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084   -4.9503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -3.5382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -2.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -1.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -3.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763   -4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798   -1.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905   -2.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -1.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   -0.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    0.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    0.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910    0.6263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.3677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -4.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -1.5116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972   -3.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
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 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70345685

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwAAAAAADAzhnhY+xrMMHACoA7R3RASCiCA3YiAI2CG/bNgOJvLEtbuHOSjkwBHY6Ye42eOegAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8-benzyloxy-2-ethyl-indolizin-3-yl)-[2-(trifluoromethyl)phenyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(2-ethyl-8-phenylmethoxy-3-indolizinyl)-[2-(trifluoromethyl)phenyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-ethyl-8-phenylmethoxyindolizin-3-yl)-[2-(trifluoromethyl)phenyl]methanone

> <PUBCHEM_IUPAC_NAME>
(2-ethyl-8-phenylmethoxyindolizin-3-yl)-[2-(trifluoromethyl)phenyl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-ethyl-8-phenylmethoxy-indolizin-3-yl)-[2-(trifluoromethyl)phenyl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8-benzoxy-2-ethyl-indolizin-3-yl)-[2-(trifluoromethyl)phenyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20F3NO2/c1-2-18-15-21-22(31-16-17-9-4-3-5-10-17)13-8-14-29(21)23(18)24(30)19-11-6-7-12-20(19)25(26,27)28/h3-15H,2,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QYSLWDWHWZDYKX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
423.14461337

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20F3NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
423.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.14461337

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
14  17  8
15  19  8
15  20  8
16  17  8
19  22  8
20  25  8
22  26  8
24  27  8
24  28  8
25  26  8
27  29  8
28  30  8
29  31  8
30  31  8
6  14  8
6  7  8
6  9  8
7  8  8
8  10  8
9  10  8
9  12  8

$$$$